tecadenoson   

GtoPdb Ligand ID: 5592

Compound class: Synthetic organic
Comment: Tecadenoson is a selective agonist for the adenosine A1 receptor (ADORA1) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 134.78
Molecular weight 337.14
XLogP -0.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC1OC(C(C1O)O)n1cnc2c1ncnc2NC1COCC1
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H]1COCC1
InChI InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1
InChI Key OESBDSFYJMDRJY-BAYCTPFLSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
International Nonproprietary Names
INN number INN
8179 tecadenoson
Database Links
CAS Registry No. 204512-90-3 (source: Scifinder)
ChEMBL Ligand CHEMBL392149
GtoPdb PubChem SID 178102227
PubChem CID 158795
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